[15p-A41-1~17] 12.5 Organic solar cells

[15p-A41-12] Theoretical study on the structure and diffusion properties of ions in partial substituted perovskite

Kyota Hosoya¹, Yuya Isogai¹, 〇HIROMITSU TAKABA¹ (1.Kogakuin University)

Keywords:perovskite solar cells, molecular dynamics, density functional theory

Diffusion of intrinsic ions in organo-lead halide perovskites has important implications in terms of the long-term stability of perovskite solar cell. Intrinsic defect of lattice would enhance the diffusivity of ions, therefore the suppression of ions in perovskites is expected to retain the stability of the solar cell. In this study, we have investigated the suppression technique of diffusivity of cation in CH₃NH₃PbI₃ perovskite by the partial substitution of CH₃NH₃⁺ cation by different cation species (NH₄⁺, (NH₂)₂CH⁺, and Cs⁺) using density functional theory and molecular dynamics.Our calculations show that the suppression effect on the diffusivity of cations compare to that of pure CH₃NH₃PbI₃ was observed for substituted perovskite by (NH₂)₂CH⁺